2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde

C40H50N6O17 — CID 144844874

IUPAC2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde
SMILESCCN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1.CNCCCCC(NC=O)C(=O)O.Cc1cccc(C=O)c1
InChIInChI=1S/C24H26N4O13.C8H16N2O3.C8H8O/c1-2-25(11-20(33)34)18(31)9-26(12-21(35)36)19(32)10-27(13-22(37)38)23(39)14-4-3-5-15(8-14)24(40)41-28-16(29)6-7-17(28)30;1-9-5-3-2-4-7(8(12)13)10-6-11;1-7-3-2-4-8(5-7)6-9/h3-5,8H,2,6-7,9-13H2,1H3,(H,33,34)(H,35,36)(H,37,38);6-7,9H,2-5H2,1H3,(H,10,11)(H,12,13);2-6H,1H3
InChIKeyVLGPBSHRYWAGEW-UHFFFAOYSA-N
MW886.86 g/mol
LogP-0.34
Rot. Bonds23

About 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde

2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde (PubChem CID 144844874) has the molecular formula C40H50N6O17 and a molecular weight of 886.86 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde
PubChem CID144844874
Molecular FormulaC40H50N6O17
Molecular Weight886.86 g/mol
Exact Mass886.32
IUPAC Name2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde
SMILESCCN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1.CNCCCCC(NC=O)C(=O)O.Cc1cccc(C=O)c1
InChIInChI=1S/C24H26N4O13.C8H16N2O3.C8H8O/c1-2-25(11-20(33)34)18(31)9-26(12-21(35)36)19(32)10-27(13-22(37)38)23(39)14-4-3-5-15(8-14)24(40)41-28-16(29)6-7-17(28)30;1-9-5-3-2-4-7(8(12)13)10-6-11;1-7-3-2-4-8(5-7)6-9/h3-5,8H,2,6-7,9-13H2,1H3,(H,33,34)(H,35,36)(H,37,38);6-7,9H,2-5H2,1H3,(H,10,11)(H,12,13);2-6H,1H3
InChIKeyVLGPBSHRYWAGEW-UHFFFAOYSA-N
XLogP-0.34
TPSA332.01 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.86
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde with MolForge

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Related Compounds

(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
CID 155082882
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
CID 82324641
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
CID 159515860
2-formamido-6-phenylhexanoic acid
CID 114333732
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
CID 61022486
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde?
The IUPAC name of 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde (CID 144844874) is 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde.
What is the SMILES notation for 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde?
The canonical SMILES for 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde is CCN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)CN(CC(=O)O)C(=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1.CNCCCCC(NC=O)C(=O)O.Cc1cccc(C=O)c1.
What is the InChIKey of 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde?
The InChIKey is VLGPBSHRYWAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O13.C8H16N2O3.C8H8O/c1-2-25(11-20(33)34)18(31)9-26(12-21(35)36)19(32)10-27(13-22(37)38)23(39)14-4-3-5-15(8-14)24(40)41-28-16(29)6-7-17(28)30;1-9-5-3-2-4-7(8(12)13)10-6-11;1-7-3-2-4-8(5-7)6-9/h3-5,8H,2,6-7,9-13H2,1H3,(H,33,34)(H,35,36)(H,37,38);6-7,9H,2-5H2,1H3,(H,10,11)(H,12,13);2-6H,1H3.
What are the key properties of 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde?
2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde has a molecular weight of 886.86 g/mol, XLogP of -0.34, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[2-[carboxymethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]-ethylamino]acetic acid;2-formamido-6-(methylamino)hexanoic acid;3-methylbenzaldehyde is sourced from PubChem (CID 144844874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).